1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 636335
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCCC2)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H33N3O4/c1-17-21(25-23(31-17)20-8-7-19(29-2)15-22(20)30-3)16-26-13-9-18(10-14-26)24(28)27-11-5-4-6-12-27/h7-8,15,18H,4-6,9-14,16H2,1-3H3
• InChIKey: QTOJETCKAHPTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28418684
• LogD (pH = 7.4): 1.9723446
• Log P: 2.4108813
• 摩尔折射率: 130.1051 cm^3
• 极化性: 46.761627 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.87
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4